(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol

C17H22FN3OS — CID 95582295

IUPAC(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCc1csc(N2CCCN(C[C@H](O)c3cccc(F)c3)CC2)n1
InChIInChI=1S/C17H22FN3OS/c1-13-12-23-17(19-13)21-7-3-6-20(8-9-21)11-16(22)14-4-2-5-15(18)10-14/h2,4-5,10,12,16,22H,3,6-9,11H2,1H3/t16-/m0/s1
InChIKeyBHKRFKHQRWRZIP-INIZCTEOSA-N
MW335.45 g/mol
LogP2.84
Rot. Bonds4

About (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol

(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol (PubChem CID 95582295) has the molecular formula C17H22FN3OS and a molecular weight of 335.45 g/mol. Its IUPAC name is (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
PubChem CID95582295
Molecular FormulaC17H22FN3OS
Molecular Weight335.45 g/mol
Exact Mass335.15
IUPAC Name(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol
SMILESCc1csc(N2CCCN(C[C@H](O)c3cccc(F)c3)CC2)n1
InChIInChI=1S/C17H22FN3OS/c1-13-12-23-17(19-13)21-7-3-6-20(8-9-21)11-16(22)14-4-2-5-15(18)10-14/h2,4-5,10,12,16,22H,3,6-9,11H2,1H3/t16-/m0/s1
InChIKeyBHKRFKHQRWRZIP-INIZCTEOSA-N
XLogP2.84
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol (CID 95582295) is (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol is Cc1csc(N2CCCN(C[C@H](O)c3cccc(F)c3)CC2)n1.
What is the InChIKey of (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is BHKRFKHQRWRZIP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22FN3OS/c1-13-12-23-17(19-13)21-7-3-6-20(8-9-21)11-16(22)14-4-2-5-15(18)10-14/h2,4-5,10,12,16,22H,3,6-9,11H2,1H3/t16-/m0/s1.
What are the key properties of (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol?
(1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 335.45 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluorophenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 95582295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).